Compile Data Set for Download or QSAR

Found 99 hits with Last Name = 'fader' and Initial = 'ld'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Integrase (Human immunodeficiency virus 1)	BDBM50011004 (CHEMBL3259893) Show SMILES CO[C@H](C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C19H15BrClNO3/c1-10-16(18(25-2)19(23)24)17(11-3-6-13(21)7-4-11)14-9-12(20)5-8-15(14)22-10/h3-9,18H,1-2H3,(H,23,24)/t18-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Inhibition of HIV1 integrase by LTR cleavage assay				ACS Med Chem Lett 5: 422-7 (2014) Article DOI: 10.1021/ml500002n BindingDB Entry DOI: 10.7270/Q2K64KMK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Integrase (Human immunodeficiency virus 1)	BDBM50011132 (ALLINI-1 | CHEMBL3259891) Show SMILES COC(C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C19H15BrClNO3/c1-10-16(18(25-2)19(23)24)17(11-3-6-13(21)7-4-11)14-9-12(20)5-8-15(14)22-10/h3-9,18H,1-2H3,(H,23,24)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Inhibition of HIV1 integrase by LTR cleavage assay				ACS Med Chem Lett 5: 422-7 (2014) Article DOI: 10.1021/ml500002n BindingDB Entry DOI: 10.7270/Q2K64KMK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Structural capsid protein (Human immunodeficiency virus 1)	BDBM50491676 (CHEMBL2387159) Show SMILES CCN1c2ccc(cc2N(c2ccccc2)C(=O)N(c2ccc(O)cc2)C1=O)C(F)(F)F Show InChI InChI=1S/C23H18F3N3O3/c1-2-27-19-13-8-15(23(24,25)26)14-20(19)28(16-6-4-3-5-7-16)22(32)29(21(27)31)17-9-11-18(30)12-10-17/h3-14,30H,2H2,1H3	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd Curated by ChEMBL					Assay Description Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay				Bioorg Med Chem Lett 23: 3396-400 (2013) Article DOI: 10.1016/j.bmcl.2013.03.073 BindingDB Entry DOI: 10.7270/Q2GX4FGF
					More data for this Ligand-Target Pair
Structural capsid protein (Human immunodeficiency virus 1)	BDBM50491659 (CHEMBL2387165) Show SMILES CCN1c2ccc(cc2N(c2ccccc2)C(=O)N(c2cc(C)c(O)c(Cl)c2)C1=O)C(F)(F)F Show InChI InChI=1S/C24H19ClF3N3O3/c1-3-29-19-10-9-15(24(26,27)28)12-20(19)30(16-7-5-4-6-8-16)23(34)31(22(29)33)17-11-14(2)21(32)18(25)13-17/h4-13,32H,3H2,1-2H3	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd Curated by ChEMBL					Assay Description Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay				Bioorg Med Chem Lett 23: 3396-400 (2013) Article DOI: 10.1016/j.bmcl.2013.03.073 BindingDB Entry DOI: 10.7270/Q2GX4FGF
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50011131 (CHEMBL3259890) Show SMILES CCCC(C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C21H19BrClNO2/c1-3-4-16(21(25)26)19-12(2)24-18-10-7-14(22)11-17(18)20(19)13-5-8-15(23)9-6-13/h5-11,16H,3-4H2,1-2H3,(H,25,26)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	77	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Inhibition of HIV1 integrase by LTR cleavage assay				ACS Med Chem Lett 5: 422-7 (2014) Article DOI: 10.1021/ml500002n BindingDB Entry DOI: 10.7270/Q2K64KMK
					More data for this Ligand-Target Pair
Structural capsid protein (Human immunodeficiency virus 1)	BDBM50491668 (CHEMBL2387164) Show SMILES CCN1c2ccc(cc2N(c2ccccc2)C(=O)N(c2ccc(O)c(C)c2)C1=O)C(F)(F)F Show InChI InChI=1S/C24H20F3N3O3/c1-3-28-19-11-9-16(24(25,26)27)14-20(19)29(17-7-5-4-6-8-17)23(33)30(22(28)32)18-10-12-21(31)15(2)13-18/h4-14,31H,3H2,1-2H3	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd Curated by ChEMBL					Assay Description Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay				Bioorg Med Chem Lett 23: 3396-400 (2013) Article DOI: 10.1016/j.bmcl.2013.03.073 BindingDB Entry DOI: 10.7270/Q2GX4FGF
					More data for this Ligand-Target Pair
Structural capsid protein (Human immunodeficiency virus 1)	BDBM50491667 (CHEMBL2387171) Show SMILES CN1c2ccc(cc2N(c2ccccc2)C(=O)C2(CCc3cc(NC(=O)[C@@H]4CCCN4)ccc23)C1=O)C(F)(F)F |r| Show InChI InChI=1S/C30H27F3N4O3/c1-36-24-12-9-19(30(31,32)33)17-25(24)37(21-6-3-2-4-7-21)28(40)29(27(36)39)14-13-18-16-20(10-11-22(18)29)35-26(38)23-8-5-15-34-23/h2-4,6-7,9-12,16-17,23,34H,5,8,13-15H2,1H3,(H,35,38)/t23-,29?/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd Curated by ChEMBL					Assay Description Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay				Bioorg Med Chem Lett 23: 3396-400 (2013) Article DOI: 10.1016/j.bmcl.2013.03.073 BindingDB Entry DOI: 10.7270/Q2GX4FGF
					More data for this Ligand-Target Pair
Structural capsid protein (Human immunodeficiency virus 1)	BDBM50491675 (CHEMBL2387162) Show SMILES CCN1c2ccc(cc2N(c2ccccc2)C(=O)N(c2ccc(cc2)C(=O)NC)C1=O)C(F)(F)F Show InChI InChI=1S/C25H21F3N4O3/c1-3-30-20-14-11-17(25(26,27)28)15-21(20)31(18-7-5-4-6-8-18)24(35)32(23(30)34)19-12-9-16(10-13-19)22(33)29-2/h4-15H,3H2,1-2H3,(H,29,33)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd Curated by ChEMBL					Assay Description Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay				Bioorg Med Chem Lett 23: 3396-400 (2013) Article DOI: 10.1016/j.bmcl.2013.03.073 BindingDB Entry DOI: 10.7270/Q2GX4FGF
					More data for this Ligand-Target Pair
Structural capsid protein (Human immunodeficiency virus 1)	BDBM50491656 (CHEMBL2387169) Show SMILES CCN1c2ccc(cc2N(c2ccccc2)C(=O)C2(CCc3cc(OC)ccc23)C1=O)C(F)(F)F Show InChI InChI=1S/C27H23F3N2O3/c1-3-31-22-12-9-18(27(28,29)30)16-23(22)32(19-7-5-4-6-8-19)25(34)26(24(31)33)14-13-17-15-20(35-2)10-11-21(17)26/h4-12,15-16H,3,13-14H2,1-2H3	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd Curated by ChEMBL					Assay Description Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay				Bioorg Med Chem Lett 23: 3396-400 (2013) Article DOI: 10.1016/j.bmcl.2013.03.073 BindingDB Entry DOI: 10.7270/Q2GX4FGF
					More data for this Ligand-Target Pair
Structural capsid protein (Human immunodeficiency virus 1)	BDBM50491670 (CHEMBL2387170) Show SMILES CN1c2ccc(cc2N(c2ccccc2)C(=O)C2(CCc3cc(N)ccc23)C1=O)C(F)(F)F Show InChI InChI=1S/C25H20F3N3O2/c1-30-20-10-7-16(25(26,27)28)14-21(20)31(18-5-3-2-4-6-18)23(33)24(22(30)32)12-11-15-13-17(29)8-9-19(15)24/h2-10,13-14H,11-12,29H2,1H3	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd Curated by ChEMBL					Assay Description Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay				Bioorg Med Chem Lett 23: 3396-400 (2013) Article DOI: 10.1016/j.bmcl.2013.03.073 BindingDB Entry DOI: 10.7270/Q2GX4FGF
					More data for this Ligand-Target Pair
Structural capsid protein (Human immunodeficiency virus 1)	BDBM50491665 (CHEMBL2387158) Show SMILES CCN1c2ccc(cc2N(c2ccccc2)C(=O)N(c2ccc(OC)cc2)C1=O)C(F)(F)F Show InChI InChI=1S/C24H20F3N3O3/c1-3-28-20-14-9-16(24(25,26)27)15-21(20)29(17-7-5-4-6-8-17)23(32)30(22(28)31)18-10-12-19(33-2)13-11-18/h4-15H,3H2,1-2H3	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd Curated by ChEMBL					Assay Description Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay				Bioorg Med Chem Lett 23: 3396-400 (2013) Article DOI: 10.1016/j.bmcl.2013.03.073 BindingDB Entry DOI: 10.7270/Q2GX4FGF
					More data for this Ligand-Target Pair
Structural capsid protein (Human immunodeficiency virus 1)	BDBM50491662 (CHEMBL2387160) Show SMILES CCN1c2ccc(cc2N(c2ccccc2)C(=O)N(c2ccc(C)cc2)C1=O)C(F)(F)F Show InChI InChI=1S/C24H20F3N3O2/c1-3-28-20-14-11-17(24(25,26)27)15-21(20)29(18-7-5-4-6-8-18)23(32)30(22(28)31)19-12-9-16(2)10-13-19/h4-15H,3H2,1-2H3	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd Curated by ChEMBL					Assay Description Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay				Bioorg Med Chem Lett 23: 3396-400 (2013) Article DOI: 10.1016/j.bmcl.2013.03.073 BindingDB Entry DOI: 10.7270/Q2GX4FGF
					More data for this Ligand-Target Pair
Structural capsid protein (Human immunodeficiency virus 1)	BDBM50491672 (CHEMBL2387157) Show SMILES CCN1c2ccc(cc2N(c2ccccc2)C(=O)N(c2cccc(OC)c2)C1=O)C(F)(F)F Show InChI InChI=1S/C24H20F3N3O3/c1-3-28-20-13-12-16(24(25,26)27)14-21(20)29(17-8-5-4-6-9-17)23(32)30(22(28)31)18-10-7-11-19(15-18)33-2/h4-15H,3H2,1-2H3	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd Curated by ChEMBL					Assay Description Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay				Bioorg Med Chem Lett 23: 3396-400 (2013) Article DOI: 10.1016/j.bmcl.2013.03.073 BindingDB Entry DOI: 10.7270/Q2GX4FGF
					More data for this Ligand-Target Pair
Structural capsid protein (Human immunodeficiency virus 1)	BDBM50491658 (CHEMBL2387167) Show SMILES CCN1c2ccc(cc2N(c2ccccc2)C(=O)C2(CCc3cc(O)ccc23)C1=O)C(F)(F)F Show InChI InChI=1S/C26H21F3N2O3/c1-2-30-21-11-8-17(26(27,28)29)15-22(21)31(18-6-4-3-5-7-18)24(34)25(23(30)33)13-12-16-14-19(32)9-10-20(16)25/h3-11,14-15,32H,2,12-13H2,1H3	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd Curated by ChEMBL					Assay Description Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay				Bioorg Med Chem Lett 23: 3396-400 (2013) Article DOI: 10.1016/j.bmcl.2013.03.073 BindingDB Entry DOI: 10.7270/Q2GX4FGF
					More data for this Ligand-Target Pair
Structural capsid protein (Human immunodeficiency virus 1)	BDBM50491660 (CHEMBL2387163) Show SMILES CCN1c2ccc(cc2N(c2ccccc2)C(=O)N(c2cccc(c2)C(=O)NCCN2CCOCC2)C1=O)C(F)(F)F Show InChI InChI=1S/C30H30F3N5O4/c1-2-36-25-12-11-22(30(31,32)33)20-26(25)37(23-8-4-3-5-9-23)29(41)38(28(36)40)24-10-6-7-21(19-24)27(39)34-13-14-35-15-17-42-18-16-35/h3-12,19-20H,2,13-18H2,1H3,(H,34,39)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	220	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd Curated by ChEMBL					Assay Description Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay				Bioorg Med Chem Lett 23: 3396-400 (2013) Article DOI: 10.1016/j.bmcl.2013.03.073 BindingDB Entry DOI: 10.7270/Q2GX4FGF
					More data for this Ligand-Target Pair
Structural capsid protein (Human immunodeficiency virus 1)	BDBM50491678 (CHEMBL2387166) Show SMILES CCN1c2ccc(cc2N(c2ccccc2)C(=O)C2(CCc3c2cccc3O)C1=O)C(F)(F)F Show InChI InChI=1S/C26H21F3N2O3/c1-2-30-20-12-11-16(26(27,28)29)15-21(20)31(17-7-4-3-5-8-17)24(34)25(23(30)33)14-13-18-19(25)9-6-10-22(18)32/h3-12,15,32H,2,13-14H2,1H3	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	240	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd Curated by ChEMBL					Assay Description Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay				Bioorg Med Chem Lett 23: 3396-400 (2013) Article DOI: 10.1016/j.bmcl.2013.03.073 BindingDB Entry DOI: 10.7270/Q2GX4FGF
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50011044 (CHEMBL3259887) Show SMILES Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1CC(O)=O Show InChI InChI=1S/C18H13BrClNO2/c1-10-14(9-17(22)23)18(11-2-5-13(20)6-3-11)15-8-12(19)4-7-16(15)21-10/h2-8H,9H2,1H3,(H,22,23)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	270	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Inhibition of HIV1 integrase by LTR cleavage assay				ACS Med Chem Lett 5: 422-7 (2014) Article DOI: 10.1021/ml500002n BindingDB Entry DOI: 10.7270/Q2K64KMK
					More data for this Ligand-Target Pair
Structural capsid protein (Human immunodeficiency virus 1)	BDBM50491661 (CHEMBL2387161) Show SMILES CCN1c2ccc(cc2N(c2ccccc2)C(=O)N(c2cccc(c2)C(=O)NC)C1=O)C(F)(F)F Show InChI InChI=1S/C25H21F3N4O3/c1-3-30-20-13-12-17(25(26,27)28)15-21(20)31(18-9-5-4-6-10-18)24(35)32(23(30)34)19-11-7-8-16(14-19)22(33)29-2/h4-15H,3H2,1-2H3,(H,29,33)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	280	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd Curated by ChEMBL					Assay Description Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay				Bioorg Med Chem Lett 23: 3396-400 (2013) Article DOI: 10.1016/j.bmcl.2013.03.073 BindingDB Entry DOI: 10.7270/Q2GX4FGF
					More data for this Ligand-Target Pair
Structural capsid protein (Human immunodeficiency virus 1)	BDBM50491677 (CHEMBL2387175) Show SMILES CCN1c2ccc(cc2N(c2ccccc2)C(=O)C2(CC(C)c3cc(O)ccc23)C1=O)C(F)(F)F Show InChI InChI=1S/C27H23F3N2O3/c1-3-31-22-12-9-17(27(28,29)30)13-23(22)32(18-7-5-4-6-8-18)25(35)26(24(31)34)15-16(2)20-14-19(33)10-11-21(20)26/h4-14,16,33H,3,15H2,1-2H3	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	290	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd Curated by ChEMBL					Assay Description Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay				Bioorg Med Chem Lett 23: 3396-400 (2013) Article DOI: 10.1016/j.bmcl.2013.03.073 BindingDB Entry DOI: 10.7270/Q2GX4FGF
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50011130 (CHEMBL3259889) Show SMILES CC(C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C19H15BrClNO2/c1-10(19(23)24)17-11(2)22-16-8-5-13(20)9-15(16)18(17)12-3-6-14(21)7-4-12/h3-10H,1-2H3,(H,23,24)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	310	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Inhibition of HIV1 integrase by LTR cleavage assay				ACS Med Chem Lett 5: 422-7 (2014) Article DOI: 10.1021/ml500002n BindingDB Entry DOI: 10.7270/Q2K64KMK
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50011043 (CHEMBL3259886) Show SMILES Cc1ccc(cc1)-c1c(CC(O)=O)c(C)nc2ccc(Br)cc12 Show InChI InChI=1S/C19H16BrNO2/c1-11-3-5-13(6-4-11)19-15(10-18(22)23)12(2)21-17-8-7-14(20)9-16(17)19/h3-9H,10H2,1-2H3,(H,22,23)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	350	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Inhibition of HIV1 integrase by LTR cleavage assay				ACS Med Chem Lett 5: 422-7 (2014) Article DOI: 10.1021/ml500002n BindingDB Entry DOI: 10.7270/Q2K64KMK
					More data for this Ligand-Target Pair
Structural capsid protein (Human immunodeficiency virus 1)	BDBM50491671 (CHEMBL2387156) Show SMILES CCN1c2ccc(cc2N(c2ccccc2)C(=O)C2(CCc3ccccc23)C1=O)C(F)(F)F Show InChI InChI=1S/C26H21F3N2O2/c1-2-30-21-13-12-18(26(27,28)29)16-22(21)31(19-9-4-3-5-10-19)24(33)25(23(30)32)15-14-17-8-6-7-11-20(17)25/h3-13,16H,2,14-15H2,1H3	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	460	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd Curated by ChEMBL					Assay Description Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay				Bioorg Med Chem Lett 23: 3396-400 (2013) Article DOI: 10.1016/j.bmcl.2013.03.073 BindingDB Entry DOI: 10.7270/Q2GX4FGF
					More data for this Ligand-Target Pair
Structural capsid protein (Human immunodeficiency virus 1)	BDBM50491657 (CHEMBL2387168) Show SMILES CCN1c2ccc(cc2N(c2ccccc2)C(=O)C2(CCc3ccc(O)cc23)C1=O)C(F)(F)F Show InChI InChI=1S/C26H21F3N2O3/c1-2-30-21-11-9-17(26(27,28)29)14-22(21)31(18-6-4-3-5-7-18)24(34)25(23(30)33)13-12-16-8-10-19(32)15-20(16)25/h3-11,14-15,32H,2,12-13H2,1H3	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	590	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd Curated by ChEMBL					Assay Description Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay				Bioorg Med Chem Lett 23: 3396-400 (2013) Article DOI: 10.1016/j.bmcl.2013.03.073 BindingDB Entry DOI: 10.7270/Q2GX4FGF
					More data for this Ligand-Target Pair
Structural capsid protein (Human immunodeficiency virus 1)	BDBM50491669 (CHEMBL2387155) Show SMILES CCN1c2ccc(cc2N(c2ccccc2)C(=O)N(c2ccccc2)C1=O)C(F)(F)F Show InChI InChI=1S/C23H18F3N3O2/c1-2-27-19-14-13-16(23(24,25)26)15-20(19)28(17-9-5-3-6-10-17)22(31)29(21(27)30)18-11-7-4-8-12-18/h3-15H,2H2,1H3	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	630	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd Curated by ChEMBL					Assay Description Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay				Bioorg Med Chem Lett 23: 3396-400 (2013) Article DOI: 10.1016/j.bmcl.2013.03.073 BindingDB Entry DOI: 10.7270/Q2GX4FGF
					More data for this Ligand-Target Pair
Structural capsid protein (Human immunodeficiency virus 1)	BDBM50491664 (CHEMBL1642544) Show SMILES CN1c2ccc(cc2N(c2ccccc2)C(=O)C(c2ccccc2)C1=O)C(F)(F)F Show InChI InChI=1S/C23H17F3N2O2/c1-27-18-13-12-16(23(24,25)26)14-19(18)28(17-10-6-3-7-11-17)22(30)20(21(27)29)15-8-4-2-5-9-15/h2-14,20H,1H3	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	680	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd Curated by ChEMBL					Assay Description Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay				Bioorg Med Chem Lett 23: 3396-400 (2013) Article DOI: 10.1016/j.bmcl.2013.03.073 BindingDB Entry DOI: 10.7270/Q2GX4FGF
					More data for this Ligand-Target Pair
Structural capsid protein (Human immunodeficiency virus 1)	BDBM50491663 (CHEMBL2385135) Show SMILES CCN1c2ccc(cc2N(c2ccccc2)C(=O)C(c2ccccc2)C1=O)C(F)(F)F Show InChI InChI=1S/C24H19F3N2O2/c1-2-28-19-14-13-17(24(25,26)27)15-20(19)29(18-11-7-4-8-12-18)23(31)21(22(28)30)16-9-5-3-6-10-16/h3-15,21H,2H2,1H3	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	730	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd Curated by ChEMBL					Assay Description Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay				Bioorg Med Chem Lett 23: 3396-400 (2013) Article DOI: 10.1016/j.bmcl.2013.03.073 BindingDB Entry DOI: 10.7270/Q2GX4FGF
					More data for this Ligand-Target Pair
Structural capsid protein (Human immunodeficiency virus 1)	BDBM50491673 (CHEMBL2387176) Show SMILES CCC1CC2(c3ccc(O)cc13)C(=O)N(CC)c1ccc(cc1N(c1ccccc1)C2=O)C(F)(F)F Show InChI InChI=1S/C28H25F3N2O3/c1-3-17-16-27(22-12-11-20(34)15-21(17)22)25(35)32(4-2)23-13-10-18(28(29,30)31)14-24(23)33(26(27)36)19-8-6-5-7-9-19/h5-15,17,34H,3-4,16H2,1-2H3	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	730	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd Curated by ChEMBL					Assay Description Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay				Bioorg Med Chem Lett 23: 3396-400 (2013) Article DOI: 10.1016/j.bmcl.2013.03.073 BindingDB Entry DOI: 10.7270/Q2GX4FGF
					More data for this Ligand-Target Pair
Structural capsid protein (Human immunodeficiency virus 1)	BDBM50491654 (CHEMBL2387177) Show SMILES CCN1c2ccc(cc2N(c2ccccc2)C(=O)C2(CC(C(C)C)c3cc(O)ccc23)C1=O)C(F)(F)F Show InChI InChI=1S/C29H27F3N2O3/c1-4-33-24-13-10-18(29(30,31)32)14-25(24)34(19-8-6-5-7-9-19)27(37)28(26(33)36)16-22(17(2)3)21-15-20(35)11-12-23(21)28/h5-15,17,22,35H,4,16H2,1-3H3	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd Curated by ChEMBL					Assay Description Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay				Bioorg Med Chem Lett 23: 3396-400 (2013) Article DOI: 10.1016/j.bmcl.2013.03.073 BindingDB Entry DOI: 10.7270/Q2GX4FGF
					More data for this Ligand-Target Pair
Structural capsid protein (Human immunodeficiency virus 1)	BDBM50491674 (CHEMBL2387172) Show SMILES CCN1c2ccc(cc2N(c2ccccc2)C(=O)C2(CC(=O)c3cc(O)ccc23)C1=O)C(F)(F)F Show InChI InChI=1S/C26H19F3N2O4/c1-2-30-20-11-8-15(26(27,28)29)12-21(20)31(16-6-4-3-5-7-16)24(35)25(23(30)34)14-22(33)18-13-17(32)9-10-19(18)25/h3-13,32H,2,14H2,1H3	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd Curated by ChEMBL					Assay Description Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay				Bioorg Med Chem Lett 23: 3396-400 (2013) Article DOI: 10.1016/j.bmcl.2013.03.073 BindingDB Entry DOI: 10.7270/Q2GX4FGF
					More data for this Ligand-Target Pair
Structural capsid protein (Human immunodeficiency virus 1)	BDBM50491666 (CHEMBL2387173) Show SMILES CCN1c2ccc(cc2N(c2ccccc2)C(=O)C2(CC(O)c3cc(O)ccc23)C1=O)C(F)(F)F Show InChI InChI=1S/C26H21F3N2O4/c1-2-30-20-11-8-15(26(27,28)29)12-21(20)31(16-6-4-3-5-7-16)24(35)25(23(30)34)14-22(33)18-13-17(32)9-10-19(18)25/h3-13,22,32-33H,2,14H2,1H3	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd Curated by ChEMBL					Assay Description Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay				Bioorg Med Chem Lett 23: 3396-400 (2013) Article DOI: 10.1016/j.bmcl.2013.03.073 BindingDB Entry DOI: 10.7270/Q2GX4FGF
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50011129 (CHEMBL3259888) Show SMILES Cc1nc2ccccc2c(-c2ccc(Cl)cc2)c1CC(O)=O Show InChI InChI=1S/C18H14ClNO2/c1-11-15(10-17(21)22)18(12-6-8-13(19)9-7-12)14-4-2-3-5-16(14)20-11/h2-9H,10H2,1H3,(H,21,22)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Inhibition of HIV1 integrase by LTR cleavage assay				ACS Med Chem Lett 5: 422-7 (2014) Article DOI: 10.1021/ml500002n BindingDB Entry DOI: 10.7270/Q2K64KMK
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50011133 (CHEMBL3259892) Show SMILES CO[C@@H](C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C19H15BrClNO3/c1-10-16(18(25-2)19(23)24)17(11-3-6-13(21)7-4-11)14-9-12(20)5-8-15(14)22-10/h3-9,18H,1-2H3,(H,23,24)/t18-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Inhibition of HIV1 integrase by LTR cleavage assay				ACS Med Chem Lett 5: 422-7 (2014) Article DOI: 10.1021/ml500002n BindingDB Entry DOI: 10.7270/Q2K64KMK
					More data for this Ligand-Target Pair
Structural capsid protein (Human immunodeficiency virus 1)	BDBM50491655 (CHEMBL2387174) Show SMILES CCN1c2ccc(cc2N(c2ccccc2)C(=O)C2(CC(N)c3cc(O)ccc23)C1=O)C(F)(F)F Show InChI InChI=1S/C26H22F3N3O3/c1-2-31-21-11-8-15(26(27,28)29)12-22(21)32(16-6-4-3-5-7-16)24(35)25(23(31)34)14-20(30)18-13-17(33)9-10-19(18)25/h3-13,20,33H,2,14,30H2,1H3	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd Curated by ChEMBL					Assay Description Inhibition of HIV1 capsid-nucleocapsid assembly expressed in Escherichia coli BL21(DE3) after 2 hrs by fluorescence assay				Bioorg Med Chem Lett 23: 3396-400 (2013) Article DOI: 10.1016/j.bmcl.2013.03.073 BindingDB Entry DOI: 10.7270/Q2GX4FGF
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50011014 (CHEMBL3259885) Show SMILES Cc1nc2ccc(Br)cc2c(-c2ccccc2)c1CC(O)=O Show InChI InChI=1S/C18H14BrNO2/c1-11-14(10-17(21)22)18(12-5-3-2-4-6-12)15-9-13(19)7-8-16(15)20-11/h2-9H,10H2,1H3,(H,21,22)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Inhibition of HIV1 integrase by LTR cleavage assay				ACS Med Chem Lett 5: 422-7 (2014) Article DOI: 10.1021/ml500002n BindingDB Entry DOI: 10.7270/Q2K64KMK
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50011013 (CHEMBL1422607) Show SMILES Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1CC(O)=O Show InChI InChI=1S/C18H14ClNO2/c1-11-14(10-17(21)22)18(12-5-3-2-4-6-12)15-9-13(19)7-8-16(15)20-11/h2-9H,10H2,1H3,(H,21,22)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Inhibition of HIV1 integrase by LTR cleavage assay				ACS Med Chem Lett 5: 422-7 (2014) Article DOI: 10.1021/ml500002n BindingDB Entry DOI: 10.7270/Q2K64KMK
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50021261 (CHEMBL3287925) Show SMILES Cc1noc(C)c1-c1ccc(cc1)-c1nc(C)c([C@H](OC(C)(C)C)C(O)=O)c(-c2ccc(Cl)cc2)c1C |r| Show InChI InChI=1S/C30H31ClN2O4/c1-16-24(20-12-14-23(31)15-13-20)26(28(29(34)35)36-30(5,6)7)17(2)32-27(16)22-10-8-21(9-11-22)25-18(3)33-37-19(25)4/h8-15,28H,1-7H3,(H,34,35)/t28-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				ACS Med Chem Lett 5: 711-6 (2014) Article DOI: 10.1021/ml500110j BindingDB Entry DOI: 10.7270/Q2PG1T8J
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50011134 (CHEMBL3259907) Show SMILES Cc1nc2ccccc2c(-c2ccc3OCCc4ccnc2c34)c1[C@H](OC(C)(C)C)C(O)=O |r,wD:24.29,(15.05,-15.73,;13.72,-14.97,;12.38,-15.74,;11.05,-14.98,;9.71,-15.75,;8.38,-14.98,;8.38,-13.44,;9.71,-12.67,;11.05,-13.43,;12.37,-12.66,;12.36,-11.13,;13.7,-10.35,;13.69,-8.81,;12.35,-8.06,;12.34,-6.52,;11,-5.76,;9.67,-6.54,;9.68,-8.09,;8.37,-8.86,;8.39,-10.39,;9.72,-11.14,;11.03,-10.37,;11.02,-8.84,;13.71,-13.42,;15.04,-12.64,;15.03,-11.1,;16.36,-10.32,;16.35,-8.78,;17.69,-11.09,;17.69,-9.54,;16.38,-13.4,;16.39,-14.94,;17.71,-12.63,)| Show InChI InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	2.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				ACS Med Chem Lett 5: 422-7 (2014) Article DOI: 10.1021/ml500002n BindingDB Entry DOI: 10.7270/Q2K64KMK
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50011134 (CHEMBL3259907) Show SMILES Cc1nc2ccccc2c(-c2ccc3OCCc4ccnc2c34)c1[C@H](OC(C)(C)C)C(O)=O |r,wD:24.29,(15.05,-15.73,;13.72,-14.97,;12.38,-15.74,;11.05,-14.98,;9.71,-15.75,;8.38,-14.98,;8.38,-13.44,;9.71,-12.67,;11.05,-13.43,;12.37,-12.66,;12.36,-11.13,;13.7,-10.35,;13.69,-8.81,;12.35,-8.06,;12.34,-6.52,;11,-5.76,;9.67,-6.54,;9.68,-8.09,;8.37,-8.86,;8.39,-10.39,;9.72,-11.14,;11.03,-10.37,;11.02,-8.84,;13.71,-13.42,;15.04,-12.64,;15.03,-11.1,;16.36,-10.32,;16.35,-8.78,;17.69,-11.09,;17.69,-9.54,;16.38,-13.4,;16.39,-14.94,;17.71,-12.63,)| Show InChI InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	2.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				ACS Med Chem Lett 5: 711-6 (2014) Article DOI: 10.1021/ml500110j BindingDB Entry DOI: 10.7270/Q2PG1T8J
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50011015 (CHEMBL1422813) Show SMILES Cc1nc2ccccc2c(-c2ccccc2)c1CC(O)=O Show InChI InChI=1S/C18H15NO2/c1-12-15(11-17(20)21)18(13-7-3-2-4-8-13)14-9-5-6-10-16(14)19-12/h2-10H,11H2,1H3,(H,20,21)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Inhibition of HIV1 integrase by LTR cleavage assay				ACS Med Chem Lett 5: 422-7 (2014) Article DOI: 10.1021/ml500002n BindingDB Entry DOI: 10.7270/Q2K64KMK
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50533783 (CHEMBL4545710) Show SMILES C[C@H]1CC[C@@H](CC1)NC(=O)c1nc(C)c([C@H](OC(C)(C)C)C(O)=O)c(c1C)-c1ccc2OCCN(C)c2c1C |r,wU:1.0,wD:15.16,4.7,(32.67,-26.07,;34,-25.3,;34.01,-23.76,;35.33,-22.99,;36.66,-23.76,;36.68,-25.3,;35.34,-26.07,;37.99,-22.98,;39.33,-23.75,;39.34,-25.29,;40.66,-22.97,;41.99,-23.74,;43.33,-22.97,;44.66,-23.74,;43.32,-21.42,;44.65,-20.65,;44.65,-19.11,;45.97,-18.32,;47.51,-18.32,;46.74,-19.66,;45.97,-16.79,;45.99,-21.41,;47.32,-20.64,;46,-22.95,;41.99,-20.66,;40.66,-21.43,;39.33,-20.66,;41.98,-19.12,;43.31,-18.35,;43.31,-16.81,;41.97,-16.04,;41.94,-14.5,;40.6,-13.75,;39.27,-14.55,;39.3,-16.1,;37.98,-16.89,;40.65,-16.83,;40.65,-18.36,;39.31,-19.13,)| Show InChI InChI=1S/C31H43N3O5/c1-17-9-11-21(12-10-17)33-29(35)26-19(3)24(22-13-14-23-27(18(22)2)34(8)15-16-38-23)25(20(4)32-26)28(30(36)37)39-31(5,6)7/h13-14,17,21,28H,9-12,15-16H2,1-8H3,(H,33,35)(H,36,37)/t17-,21-,28-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd Curated by ChEMBL					Assay Description Inhibition of CYP1A2 (unknown origin)				ACS Med Chem Lett 7: 797-801 (2016) Article DOI: 10.1021/acsmedchemlett.6b00194 BindingDB Entry DOI: 10.7270/Q2KS6W19
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50533783 (CHEMBL4545710) Show SMILES C[C@H]1CC[C@@H](CC1)NC(=O)c1nc(C)c([C@H](OC(C)(C)C)C(O)=O)c(c1C)-c1ccc2OCCN(C)c2c1C |r,wU:1.0,wD:15.16,4.7,(32.67,-26.07,;34,-25.3,;34.01,-23.76,;35.33,-22.99,;36.66,-23.76,;36.68,-25.3,;35.34,-26.07,;37.99,-22.98,;39.33,-23.75,;39.34,-25.29,;40.66,-22.97,;41.99,-23.74,;43.33,-22.97,;44.66,-23.74,;43.32,-21.42,;44.65,-20.65,;44.65,-19.11,;45.97,-18.32,;47.51,-18.32,;46.74,-19.66,;45.97,-16.79,;45.99,-21.41,;47.32,-20.64,;46,-22.95,;41.99,-20.66,;40.66,-21.43,;39.33,-20.66,;41.98,-19.12,;43.31,-18.35,;43.31,-16.81,;41.97,-16.04,;41.94,-14.5,;40.6,-13.75,;39.27,-14.55,;39.3,-16.1,;37.98,-16.89,;40.65,-16.83,;40.65,-18.36,;39.31,-19.13,)| Show InChI InChI=1S/C31H43N3O5/c1-17-9-11-21(12-10-17)33-29(35)26-19(3)24(22-13-14-23-27(18(22)2)34(8)15-16-38-23)25(20(4)32-26)28(30(36)37)39-31(5,6)7/h13-14,17,21,28H,9-12,15-16H2,1-8H3,(H,33,35)(H,36,37)/t17-,21-,28-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd Curated by ChEMBL					Assay Description Inhibition of CYP2C19 (unknown origin)				ACS Med Chem Lett 7: 797-801 (2016) Article DOI: 10.1021/acsmedchemlett.6b00194 BindingDB Entry DOI: 10.7270/Q2KS6W19
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50011134 (CHEMBL3259907) Show SMILES Cc1nc2ccccc2c(-c2ccc3OCCc4ccnc2c34)c1[C@H](OC(C)(C)C)C(O)=O |r,wD:24.29,(15.05,-15.73,;13.72,-14.97,;12.38,-15.74,;11.05,-14.98,;9.71,-15.75,;8.38,-14.98,;8.38,-13.44,;9.71,-12.67,;11.05,-13.43,;12.37,-12.66,;12.36,-11.13,;13.7,-10.35,;13.69,-8.81,;12.35,-8.06,;12.34,-6.52,;11,-5.76,;9.67,-6.54,;9.68,-8.09,;8.37,-8.86,;8.39,-10.39,;9.72,-11.14,;11.03,-10.37,;11.02,-8.84,;13.71,-13.42,;15.04,-12.64,;15.03,-11.1,;16.36,-10.32,;16.35,-8.78,;17.69,-11.09,;17.69,-9.54,;16.38,-13.4,;16.39,-14.94,;17.71,-12.63,)| Show InChI InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				ACS Med Chem Lett 5: 422-7 (2014) Article DOI: 10.1021/ml500002n BindingDB Entry DOI: 10.7270/Q2K64KMK
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50533783 (CHEMBL4545710) Show SMILES C[C@H]1CC[C@@H](CC1)NC(=O)c1nc(C)c([C@H](OC(C)(C)C)C(O)=O)c(c1C)-c1ccc2OCCN(C)c2c1C |r,wU:1.0,wD:15.16,4.7,(32.67,-26.07,;34,-25.3,;34.01,-23.76,;35.33,-22.99,;36.66,-23.76,;36.68,-25.3,;35.34,-26.07,;37.99,-22.98,;39.33,-23.75,;39.34,-25.29,;40.66,-22.97,;41.99,-23.74,;43.33,-22.97,;44.66,-23.74,;43.32,-21.42,;44.65,-20.65,;44.65,-19.11,;45.97,-18.32,;47.51,-18.32,;46.74,-19.66,;45.97,-16.79,;45.99,-21.41,;47.32,-20.64,;46,-22.95,;41.99,-20.66,;40.66,-21.43,;39.33,-20.66,;41.98,-19.12,;43.31,-18.35,;43.31,-16.81,;41.97,-16.04,;41.94,-14.5,;40.6,-13.75,;39.27,-14.55,;39.3,-16.1,;37.98,-16.89,;40.65,-16.83,;40.65,-18.36,;39.31,-19.13,)| Show InChI InChI=1S/C31H43N3O5/c1-17-9-11-21(12-10-17)33-29(35)26-19(3)24(22-13-14-23-27(18(22)2)34(8)15-16-38-23)25(20(4)32-26)28(30(36)37)39-31(5,6)7/h13-14,17,21,28H,9-12,15-16H2,1-8H3,(H,33,35)(H,36,37)/t17-,21-,28-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (unknown origin)				ACS Med Chem Lett 7: 797-801 (2016) Article DOI: 10.1021/acsmedchemlett.6b00194 BindingDB Entry DOI: 10.7270/Q2KS6W19
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50021261 (CHEMBL3287925) Show SMILES Cc1noc(C)c1-c1ccc(cc1)-c1nc(C)c([C@H](OC(C)(C)C)C(O)=O)c(-c2ccc(Cl)cc2)c1C |r| Show InChI InChI=1S/C30H31ClN2O4/c1-16-24(20-12-14-23(31)15-13-20)26(28(29(34)35)36-30(5,6)7)17(2)32-27(16)22-10-8-21(9-11-22)25-18(3)33-37-19(25)4/h8-15,28H,1-7H3,(H,34,35)/t28-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				ACS Med Chem Lett 5: 711-6 (2014) Article DOI: 10.1021/ml500110j BindingDB Entry DOI: 10.7270/Q2PG1T8J
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50533783 (CHEMBL4545710) Show SMILES C[C@H]1CC[C@@H](CC1)NC(=O)c1nc(C)c([C@H](OC(C)(C)C)C(O)=O)c(c1C)-c1ccc2OCCN(C)c2c1C |r,wU:1.0,wD:15.16,4.7,(32.67,-26.07,;34,-25.3,;34.01,-23.76,;35.33,-22.99,;36.66,-23.76,;36.68,-25.3,;35.34,-26.07,;37.99,-22.98,;39.33,-23.75,;39.34,-25.29,;40.66,-22.97,;41.99,-23.74,;43.33,-22.97,;44.66,-23.74,;43.32,-21.42,;44.65,-20.65,;44.65,-19.11,;45.97,-18.32,;47.51,-18.32,;46.74,-19.66,;45.97,-16.79,;45.99,-21.41,;47.32,-20.64,;46,-22.95,;41.99,-20.66,;40.66,-21.43,;39.33,-20.66,;41.98,-19.12,;43.31,-18.35,;43.31,-16.81,;41.97,-16.04,;41.94,-14.5,;40.6,-13.75,;39.27,-14.55,;39.3,-16.1,;37.98,-16.89,;40.65,-16.83,;40.65,-18.36,;39.31,-19.13,)| Show InChI InChI=1S/C31H43N3O5/c1-17-9-11-21(12-10-17)33-29(35)26-19(3)24(22-13-14-23-27(18(22)2)34(8)15-16-38-23)25(20(4)32-26)28(30(36)37)39-31(5,6)7/h13-14,17,21,28H,9-12,15-16H2,1-8H3,(H,33,35)(H,36,37)/t17-,21-,28-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				ACS Med Chem Lett 7: 797-801 (2016) Article DOI: 10.1021/acsmedchemlett.6b00194 BindingDB Entry DOI: 10.7270/Q2KS6W19
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50533783 (CHEMBL4545710) Show SMILES C[C@H]1CC[C@@H](CC1)NC(=O)c1nc(C)c([C@H](OC(C)(C)C)C(O)=O)c(c1C)-c1ccc2OCCN(C)c2c1C |r,wU:1.0,wD:15.16,4.7,(32.67,-26.07,;34,-25.3,;34.01,-23.76,;35.33,-22.99,;36.66,-23.76,;36.68,-25.3,;35.34,-26.07,;37.99,-22.98,;39.33,-23.75,;39.34,-25.29,;40.66,-22.97,;41.99,-23.74,;43.33,-22.97,;44.66,-23.74,;43.32,-21.42,;44.65,-20.65,;44.65,-19.11,;45.97,-18.32,;47.51,-18.32,;46.74,-19.66,;45.97,-16.79,;45.99,-21.41,;47.32,-20.64,;46,-22.95,;41.99,-20.66,;40.66,-21.43,;39.33,-20.66,;41.98,-19.12,;43.31,-18.35,;43.31,-16.81,;41.97,-16.04,;41.94,-14.5,;40.6,-13.75,;39.27,-14.55,;39.3,-16.1,;37.98,-16.89,;40.65,-16.83,;40.65,-18.36,;39.31,-19.13,)| Show InChI InChI=1S/C31H43N3O5/c1-17-9-11-21(12-10-17)33-29(35)26-19(3)24(22-13-14-23-27(18(22)2)34(8)15-16-38-23)25(20(4)32-26)28(30(36)37)39-31(5,6)7/h13-14,17,21,28H,9-12,15-16H2,1-8H3,(H,33,35)(H,36,37)/t17-,21-,28-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				ACS Med Chem Lett 7: 797-801 (2016) Article DOI: 10.1021/acsmedchemlett.6b00194 BindingDB Entry DOI: 10.7270/Q2KS6W19
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50011134 (CHEMBL3259907) Show SMILES Cc1nc2ccccc2c(-c2ccc3OCCc4ccnc2c34)c1[C@H](OC(C)(C)C)C(O)=O |r,wD:24.29,(15.05,-15.73,;13.72,-14.97,;12.38,-15.74,;11.05,-14.98,;9.71,-15.75,;8.38,-14.98,;8.38,-13.44,;9.71,-12.67,;11.05,-13.43,;12.37,-12.66,;12.36,-11.13,;13.7,-10.35,;13.69,-8.81,;12.35,-8.06,;12.34,-6.52,;11,-5.76,;9.67,-6.54,;9.68,-8.09,;8.37,-8.86,;8.39,-10.39,;9.72,-11.14,;11.03,-10.37,;11.02,-8.84,;13.71,-13.42,;15.04,-12.64,;15.03,-11.1,;16.36,-10.32,;16.35,-8.78,;17.69,-11.09,;17.69,-9.54,;16.38,-13.4,;16.39,-14.94,;17.71,-12.63,)| Show InChI InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				ACS Med Chem Lett 5: 711-6 (2014) Article DOI: 10.1021/ml500110j BindingDB Entry DOI: 10.7270/Q2PG1T8J
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50021263 (CHEMBL3287908) Show SMILES Cc1nc2ccccc2c(-c2ccc3OCCCc3c2)c1[C@H](OC(C)(C)C)C(O)=O |r| Show InChI InChI=1S/C25H27NO4/c1-15-21(23(24(27)28)30-25(2,3)4)22(18-9-5-6-10-19(18)26-15)17-11-12-20-16(14-17)8-7-13-29-20/h5-6,9-12,14,23H,7-8,13H2,1-4H3,(H,27,28)/t23-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Curated by ChEMBL					Assay Description Apparent binding affinity to His-tagged HIV integrase				ACS Med Chem Lett 5: 711-6 (2014) Article DOI: 10.1021/ml500110j BindingDB Entry DOI: 10.7270/Q2PG1T8J
					More data for this Ligand-Target Pair				3D Structure (crystal)
Integrase (Human immunodeficiency virus 1)	BDBM50021264 (CHEMBL3287909) Show SMILES Cc1nc2c(ccc3ccccc23)c(-c2ccc3OCCCc3c2)c1[C@H](OC(C)(C)C)C(O)=O |r| Show InChI InChI=1S/C29H29NO4/c1-17-24(27(28(31)32)34-29(2,3)4)25(20-12-14-23-19(16-20)9-7-15-33-23)22-13-11-18-8-5-6-10-21(18)26(22)30-17/h5-6,8,10-14,16,27H,7,9,15H2,1-4H3,(H,31,32)/t27-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Curated by ChEMBL					Assay Description Apparent binding affinity to His-tagged HIV integrase				ACS Med Chem Lett 5: 711-6 (2014) Article DOI: 10.1021/ml500110j BindingDB Entry DOI: 10.7270/Q2PG1T8J
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50021272 (CHEMBL3287910) Show SMILES Cc1nc-2c(Cc3ccccc-23)c(-c2ccc3OCCCc3c2)c1[C@H](OC(C)(C)C)C(O)=O |r| Show InChI InChI=1S/C28H29NO4/c1-16-23(26(27(30)31)33-28(2,3)4)24(19-11-12-22-18(14-19)9-7-13-32-22)21-15-17-8-5-6-10-20(17)25(21)29-16/h5-6,8,10-12,14,26H,7,9,13,15H2,1-4H3,(H,30,31)/t26-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Curated by ChEMBL					Assay Description Apparent binding affinity to His-tagged HIV integrase				ACS Med Chem Lett 5: 711-6 (2014) Article DOI: 10.1021/ml500110j BindingDB Entry DOI: 10.7270/Q2PG1T8J
					More data for this Ligand-Target Pair

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